Chlorine in PDB 6o48: Wild-Type Hiv-1 Protease in Complex with A Substrate Analog Ca-P2

The structure of Wild-Type Hiv-1 Protease in Complex with A Substrate Analog Ca-P2, PDB code: 6o48 was solved by Y.-F.Wang, F.Liu, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.46
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.407, 86.244, 46.581, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 24.5

The structure of Wild-Type Hiv-1 Protease in Complex with A Substrate Analog Ca-P2 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Wild-Type Hiv-1 Protease in Complex with A Substrate Analog Ca-P2 (pdb code 6o48). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Wild-Type Hiv-1 Protease in Complex with A Substrate Analog Ca-P2, PDB code: 6o48:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Wild-Type Hiv-1 Protease in Complex with A Substrate Analog Ca-P2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Wild-Type Hiv-1 Protease in Complex with A Substrate Analog Ca-P2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:12.0 occ:0.50 N A:THR74 3.1 11.1 1.0 ND2 A:ASN88 3.2 13.0 1.0 CA A:GLY73 3.7 12.3 1.0 CB A:THR74 3.7 13.3 1.0 OG1 A:THR74 3.8 16.1 1.0 CB A:ASN88 3.8 10.9 1.0 C A:GLY73 3.9 11.8 1.0 CA A:THR74 4.0 11.5 1.0 CG A:ASN88 4.0 13.1 1.0 O A:HOH611 4.4 22.1 1.0 O A:ASN88 4.6 13.7 1.0 O A:THR74 4.6 12.5 1.0 O A:HOH603 4.7 24.2 0.5 C A:THR74 4.8 10.7 1.0 CA A:ASN88 4.8 9.8 1.0 C A:ASN88 4.9 10.9 1.0

Chlorine binding site 2 out of 2 in the Wild-Type Hiv-1 Protease in Complex with A Substrate Analog Ca-P2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Wild-Type Hiv-1 Protease in Complex with A Substrate Analog Ca-P2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:15.6 occ:0.50 O B:HOH359 3.2 35.9 1.0 NE1 B:TRP6 3.3 16.9 1.0 O A:HOH623 3.4 23.7 1.0 CZ2 B:TRP6 3.9 16.8 1.0 CE2 B:TRP6 4.0 16.8 1.0 CG2 B:THR4 4.2 22.7 1.0 CD1 B:TRP6 4.5 15.8 1.0 CB B:THR4 4.9 17.6 1.0

J.Agniswamy, D.W.Kneller, R.Brothers, Y.F.Wang, R.W.Harrison, I.T.Weber. Highly Drug-Resistant Hiv-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues. Acs Omega V. 4 8707 2019.
ISSN: ESSN 2470-1343
PubMed: 31172041
DOI: 10.1021/ACSOMEGA.9B00683